NUMERICAL MODELLING OF DROPLET EVAPORATION WITH CONVECTION FOR n-ALKANES AND KEROSENE FUEL

Dirbude, Sumer; Eswaran, V.; Kushari, Abhijit

doi:10.1615/atomizspr.2012004161

Cited by 5 publications

(4 citation statements)

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“…Linear alkanes with carbon numbers between 6 and 16 are important working fluids in many fields of process and energy engineering. Examples are the catalytic synthesis of n -alkanes with varying chain length during the Fischer–Tropsch process, their subsequent separation by distillation, , and utilization in combustion processes. − For the design and modeling of these processes, accurate thermophysical properties of the involved chemicals including viscosity and surface tension are required, particularly at process-relevant conditions above 400 K. In this regard, standard databases for thermophysical properties of pure components and mixtures have been established, for example, the Dortmund database and the ThermoData Engine (TDE) of the National Institute of Standards and Technology (NIST) . For the subsequent development of reference correlations of fluids as they are implemented in, for example, the NIST reference database REFPROP, primary experimental data with low measurement uncertainties are ideally required.…”

Section: Introductionmentioning

confidence: 99%

Liquid Viscosity and Surface Tension ofn-Hexane,n-Octane,n-Decane, andn-Hexadecane up to 573 K by Surface Light Scattering

et al. 2019

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In the present study, the simultaneous and accurate determination of liquid viscosity and surface tension of the n-alkanes n-hexane (n-C6H14), n-octane (n-C8H18), n-decane (n-C10H22), and n-hexadecane (n-C16H34) by surface light scattering (SLS) in thermodynamic equilibrium is demonstrated. Measurements have been performed over a wide temperature range from 283.15 K up to 473.15 K for n-C6H14, 523.15 K for n-C8H18, and 573.15 K for n-C10H22 and n-C16H34. The liquid dynamic viscosity and surface tension data with average total measurement uncertainties (k = 2) of 2.0 and 1.7% agree with the available literature and contribute to a new database at high temperatures. Over the entire temperature range, a Vogel-type equation for the dynamic viscosity and a modified van der Waals equation for the surface tension represent the measured data for the four n-alkanes within experimental uncertainties. By also considering our former SLS data for n-dodecane (n-C12H26) and n-octacosane (n-C28H58), empirical models for the liquid viscosity and surface tension of n-alkanes were developed as a function of temperature and carbon number covering values between 6 and 28. Agreement between these models and reference correlations for additional selected n-alkanes, which were not included in the development procedure, was found.

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Section: Introductionmentioning

confidence: 99%

Liquid Viscosity and Surface Tension ofn-Hexane,n-Octane,n-Decane, andn-Hexadecane up to 573 K by Surface Light Scattering

et al. 2019

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“…This allows a certain simplicity of the modelling, including the application of molecular mechanics (MM) and molecular dynamics methods based on the vdW force field approach [16,[18][19][20]. These models can be applied to both individual liquids and complex mixtures including a number of compounds which can be evaporated under various conditions [27][28][29][30][31][32][33][34]. However, the MD/FF models used to study evaporation of alkanes can sometimes lead to erroneous results.…”

Section: Introductionmentioning

confidence: 99%

A study of the evaporation and condensation of n-alkane clusters and nanodroplets using quantum chemical methods

Gun’ko

Nasiri

Sazhin

2014

Fluid Phase Equilibria

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The evaporation rate () of n-alkane molecules in the C 8 -C 27 range from molecular clusters and nanodroplets is analysed using the quantum chemical solvation model (SMD) and the kinetic gas theory, assuming that the system is in a state of thermodynamic equilibrium (evaporation and condensation rates are equal). The droplet size, liquid density, evaporation enthalpy and Gibbs free energy of evaporation are calculated at 300-640 K. The quantum chemical calculations (SMD/HF or SMD/B3LYP methods with the 6-31G(d,p) basis set) are used to estimate changes in the Gibbs free energy during the transfer of a molecule from a liquid medium (clusters or nanodroplets) into the gas phase. The kinetic gas theory is used to estimate the collision rate of molecules/clusters/nanodroplets in the gas phase. This rate depends on partial pressures, temperature, sizes and masses of molecules and clusters/nanodroplets. An increase in the molecular size of evaporated alkanes from octane to heptacosane results in a strong decrease in the values of . Preliminary estimates of the evaporation/condensation coefficient, based on the direct analysis of the collisions of individual molecules with molecular clusters, are presented.

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“…6,8,[13][14][15] The models were applied to both individual liquids and complex mixtures including a number of compounds which can be evaporated under various conditions. [43][44][45][46][47][48][49][50][51] The reliability and the accuracy of MD FF approaches to modelling the temperature/pressure behaviour of liquid droplets and determination of the functions (T) and (T) under various conditions, however, still needs to be investigated. The present work is focused on the analysis of  as a function of temperature, pressure, gas and liquid density, and surface surrounding effects affecting the interaction of evaporating molecules with neighbouring molecules.…”

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confidence: 99%

Effects of the surroundings and conformerisation ofn-dodecane molecules on evaporation/condensation processes

Gun’ko

Nasiri

Sazhin

2015

The Journal of Chemical Physics

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The evaporation/condensation coefficient () and the evaporation rate () for n-dodecane vs. temperature, gas pressure, gas and liquid density, and solvation effects at a droplet surface are analysed using quantum chemical DFT calculations of several ensembles of conformers of ndodecane molecules in the gas phase (hybrid functional ωB97X-D with the cc-pVTZ and cc-pVDZ basis sets) and in liquid phase (solvation method SMD/ωB97X-D). It is shown that  depends more strongly on a number of neighbouring molecules interacting with an evaporating molecule at a droplet surface (this number is estimated through changes in the surface Gibbs free energy of solvation) than on pressure in the gas phase or conformerisation and cross-conformerisation of molecules in both phases. Thus, temperature and the surrounding effects at droplet surfaces are the dominant factors affecting the values of  for n-dodecane molecules. These values are shown to be similar (at reduced temperatures T/T c < 0.8) or slightly larger (at T/T c > 0.8) than the values of  calculated by the MD FF methods. This endorses the reliability of the previously developed classical approach to estimation of

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NUMERICAL MODELLING OF DROPLET EVAPORATION WITH CONVECTION FOR n-ALKANES AND KEROSENE FUEL

Cited by 5 publications

References 0 publications

Liquid Viscosity and Surface Tension ofn-Hexane,n-Octane,n-Decane, andn-Hexadecane up to 573 K by Surface Light Scattering

Liquid Viscosity and Surface Tension ofn-Hexane,n-Octane,n-Decane, andn-Hexadecane up to 573 K by Surface Light Scattering

A study of the evaporation and condensation of n-alkane clusters and nanodroplets using quantum chemical methods

Effects of the surroundings and conformerisation ofn-dodecane molecules on evaporation/condensation processes

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